3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoic acid

C23H32N4O4 — CID 122587349

IUPAC3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoic acid
SMILESCCN(c1ccc(C(C)(C)CC(=O)O)cc1Nc1cnc(OC)nc1)C1CCOCC1
InChIInChI=1S/C23H32N4O4/c1-5-27(18-8-10-31-11-9-18)20-7-6-16(23(2,3)13-21(28)29)12-19(20)26-17-14-24-22(30-4)25-15-17/h6-7,12,14-15,18,26H,5,8-11,13H2,1-4H3,(H,28,29)
InChIKeyQFHRLMTXBHJKDW-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.99
Rot. Bonds9

About 3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoic acid

3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoic acid (PubChem CID 122587349) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is 3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoic acid
PubChem CID122587349
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Name3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoic acid
SMILESCCN(c1ccc(C(C)(C)CC(=O)O)cc1Nc1cnc(OC)nc1)C1CCOCC1
InChIInChI=1S/C23H32N4O4/c1-5-27(18-8-10-31-11-9-18)20-7-6-16(23(2,3)13-21(28)29)12-19(20)26-17-14-24-22(30-4)25-15-17/h6-7,12,14-15,18,26H,5,8-11,13H2,1-4H3,(H,28,29)
InChIKeyQFHRLMTXBHJKDW-UHFFFAOYSA-N
XLogP3.99
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoic acid with MolForge

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Related Compounds

3-[3-(4-cyanoanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-3-methylbutanoic acid
CID 122586327
ethyl 3-[4-[(1,1-dihydroxythian-4-yl)-ethylamino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoate
CID 122587894
(3R)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122587379
(3S)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122586355
(3S)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586072
3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122586861
(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122587093
1-[1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropyl]ethanone
CID 157217063
ethyl 3-[4-[(2,2-dihydroxythian-4-yl)-ethylamino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoate
CID 122588033
1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde;N-methylsulfanylmethanamine
CID 142509418
(3R)-3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-4-propan-2-yloxybutanoic acid
CID 122587755
(3S)-3-[3-[[6-(dimethylamino)-3-pyridinyl]amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122586554

Frequently Asked Questions

What is the IUPAC name of 3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoic acid?
The IUPAC name of 3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoic acid (CID 122587349) is 3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoic acid is CCN(c1ccc(C(C)(C)CC(=O)O)cc1Nc1cnc(OC)nc1)C1CCOCC1.
What is the InChIKey of 3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoic acid?
The InChIKey is QFHRLMTXBHJKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-5-27(18-8-10-31-11-9-18)20-7-6-16(23(2,3)13-21(28)29)12-19(20)26-17-14-24-22(30-4)25-15-17/h6-7,12,14-15,18,26H,5,8-11,13H2,1-4H3,(H,28,29).
What are the key properties of 3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoic acid?
3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoic acid has a molecular weight of 428.53 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 122587349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).